Crystallography Open Database

Information card for entry 4109412

Preview

Coordinates	4109412.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(CGC)Zr(NMe2)(Cl)
Formula	C17 H33 Cl N2 Si Zr
Calculated formula	C17 H33 Cl N2 Si Zr
SMILES	[Zr]12345(Cl)([c]6([c]2(C)[c]4([c]3([c]16[Si](C)(N5C(C)(C)C)C)C)C)C)N(C)C
Title of publication	Mechanistic Investigation of Intramolecular Aminoalkene and Aminoalkyne Hydroamination/Cyclization Catalyzed by Highly Electrophilic, Tetravalent Constrained Geometry 4d and 5f Complexes. Evidence for an M-N σ-Bonded Insertive Pathway
Authors of publication	Bryan D. Stubbert; Tobin J. Marks
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	6149 - 6167
a	8.465 ± 0.004 Å
b	8.78 ± 0.002 Å
c	15.839 ± 0.006 Å
α	82.11 ± 0.03°
β	74.85 ± 0.03°
γ	63.74 ± 0.04°
Cell volume	1018.7 ± 0.8 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0515
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1107
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178840 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/94.	4109412.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109412.cif
58186	2012-05-25	cif/ Adding structures of 4109412 via cif-deposit CGI script.	4109412.cif